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PUBCHEM-ZINC06656705

 MMsINC code: MMs03836466
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1cc(C(O)=O)c(NC(=S)NC(=O)c2cc(OCCCC)ccc2)cc1
InChI:   InChI=1/C19H19ClN2O4S/c1-2-3-9-26-14-6-4-5-12(10-14)17(23)22-19(27)21-16-8-7-13(20)11-15(16)18(24)25/h4-8,10-11H,2-3,9H2,1H3,(H,24,25)(H2,21,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -6.61663  SlogP: 4.3439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162534  Sterimol/B1: 2.52878  Sterimol/B2: 3.52641  Sterimol/B3: 3.81586
  Sterimol/B4: 5.6369  Sterimol/L: 22.9215 
 
 Surface and Volume Properties
  Accessible surface: 683.072  Positive charged surface: 373.363  Negative charged surface: 309.709  Volume: 358.75
  Hydrophobic surface: 468.482  Hydrophilic surface: 214.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03836467
PUBCHEM-ZINC06656705